Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operations

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU–GPU Systems

(2013) Kiran Bhaskaran-Nair et al.   Journal of Chemical Theory and Computation

VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron

(2012) M. Hutchinson et al.   COMPUTER PHYSICS COMMUNICATIONS

SPFP: Speed without compromise—A mixed precision model for GPU accelerated molecular dynamics simulations

(2012) Scott Le Grand et al.   COMPUTER PHYSICS COMMUNICATIONS

New Multithreaded Hybrid CPU/GPU Approach to Hartree–Fock

(2012) Andrey Asadchev et al.   Journal of Chemical Theory and Computation

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

(2012) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

A survey of computational molecular science using graphics processing units

(2012) M. J. Harvey et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Electrostatic embedding in large-scale first principles quantum mechanical calculations on biomolecules

(2011) Stephen J. Fox et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method

(2011) A. Eugene DePrince et al.   Journal of Chemical Theory and Computation

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

(2011) Nathan Luehr et al.   Journal of Chemical Theory and Computation

GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems

(2011) Wenjing Ma et al.   Journal of Chemical Theory and Computation

Acceleration of the GAMESS-UK electronic structure package on graphical processing units

(2011) Karl A. Wilkinson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular Dynamics Simulations Using Graphics Processing Units

(2011) John A. Baker et al.   Molecular Informatics

Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units

(2010) Andrey Asadchev et al.   Journal of Chemical Theory and Computation

GPU-accelerated molecular modeling coming of age

(2010) John E. Stone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

(2009) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

(2008) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

General purpose molecular dynamics simulations fully implemented on graphics processing units

(2008) Joshua A. Anderson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units†

(2008) Leslie Vogt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density kernel optimization in the ONETEP code

(2008) P D Haynes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER